N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C17H14F3NO5S2 — CID 142988823

IUPACN-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1cccc2c1C1OC1c1sccc1CS2(=O)=O)C(F)(F)F
InChIInChI=1S/C17H14F3NO5S2/c1-16(23,17(18,19)20)15(22)21-9-3-2-4-10-11(9)12-13(26-12)14-8(5-6-27-14)7-28(10,24)25/h2-6,12-13,23H,7H2,1H3,(H,21,22)
InChIKeySXZRRSXXXVTBFX-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.10
Rot. Bonds2

About N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 142988823) has the molecular formula C17H14F3NO5S2 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID142988823
Molecular FormulaC17H14F3NO5S2
Molecular Weight433.43 g/mol
Exact Mass433.03
IUPAC NameN-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1cccc2c1C1OC1c1sccc1CS2(=O)=O)C(F)(F)F
InChIInChI=1S/C17H14F3NO5S2/c1-16(23,17(18,19)20)15(22)21-9-3-2-4-10-11(9)12-13(26-12)14-8(5-6-27-14)7-28(10,24)25/h2-6,12-13,23H,7H2,1H3,(H,21,22)
InChIKeySXZRRSXXXVTBFX-UHFFFAOYSA-N
XLogP3.10
TPSA96.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 142988823) is N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1cccc2c1C1OC1c1sccc1CS2(=O)=O)C(F)(F)F.
What is the InChIKey of N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is SXZRRSXXXVTBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5S2/c1-16(23,17(18,19)20)15(22)21-9-3-2-4-10-11(9)12-13(26-12)14-8(5-6-27-14)7-28(10,24)25/h2-6,12-13,23H,7H2,1H3,(H,21,22).
What are the key properties of N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 433.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 142988823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).